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Theoretical insights into the structural, electronic and optical properties of benzotrithiophene-based hole-transporting materials Joaquín CalboRafael ViruelaEnrique Ortí Regular Article 23 May 2017 Article: 73
Aminolysis of a model carbamate insecticide: a theoretical reaction mechanism study of carbaryl via an isocyanate intermediate Chaoqing ZhangHui YinGuoming Liang Regular Article 17 May 2017 Article: 72
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Triplet versus singlet chemiexcitation mechanism in dioxetanone: a CASSCF/CASPT2 study Antonio Francés-MonerrisIgnacio Fdez. GalvánDaniel Roca-Sanjuán Regular Article 15 May 2017 Article: 70
Comparison of DFT, MP2/CBS, and CCSD(T)/CBS methods for a dual-level QM/MM Monte Carlo simulation approach calculating the free energy of activation of reactions in solution and “on water”: a case study Miao LiXin YangYing Xue Regular Article 13 May 2017 Article: 69
Insight into substituent effects on the hydrolysis of amidines by a microhydration model Yan JiaHong XiaoJie Ying Gao Regular Article 13 May 2017 Article: 68
Probing optical properties of thiophene derivatives for two-photon absorption Ozlem SengulEsma Birsen BoydasAntonio Monari Regular Article 12 May 2017 Article: 67
Molecular dynamics simulations of the role of salinity and temperature on the hydrocarbon/water interfacial tension Elena R. RemesalJavier Amaya SuárezJosé Guitián Regular Article 12 May 2017 Article: 66
